6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile

C19H16FN5O — CID 70113663

IUPAC6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile
SMILESCN(C)c1ccc(-c2nc3cccc4c3n2CCNC4=O)c(F)c1C#N
InChIInChI=1S/C19H16FN5O/c1-24(2)15-7-6-11(16(20)13(15)10-21)18-23-14-5-3-4-12-17(14)25(18)9-8-22-19(12)26/h3-7H,8-9H2,1-2H3,(H,22,26)
InChIKeyVTCPRHBIWWFSGV-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.52
Rot. Bonds2

About 6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile

6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile (PubChem CID 70113663) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile.

Molecular Properties

Compound Name6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile
PubChem CID70113663
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile
SMILESCN(C)c1ccc(-c2nc3cccc4c3n2CCNC4=O)c(F)c1C#N
InChIInChI=1S/C19H16FN5O/c1-24(2)15-7-6-11(16(20)13(15)10-21)18-23-14-5-3-4-12-17(14)25(18)9-8-22-19(12)26/h3-7H,8-9H2,1-2H3,(H,22,26)
InChIKeyVTCPRHBIWWFSGV-UHFFFAOYSA-N
XLogP2.52
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile?
The IUPAC name of 6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile (CID 70113663) is 6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile.
What is the SMILES notation for 6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile?
The canonical SMILES for 6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile is CN(C)c1ccc(-c2nc3cccc4c3n2CCNC4=O)c(F)c1C#N.
What is the InChIKey of 6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile?
The InChIKey is VTCPRHBIWWFSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-24(2)15-7-6-11(16(20)13(15)10-21)18-23-14-5-3-4-12-17(14)25(18)9-8-22-19(12)26/h3-7H,8-9H2,1-2H3,(H,22,26).
What are the key properties of 6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile?
6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile has a molecular weight of 349.37 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile is sourced from PubChem (CID 70113663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).